4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one

C19H23BrN2O3 — CID 51943726

IUPAC4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(Br)ccc2N1CC(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H23BrN2O3/c20-14-7-8-16-17(10-14)25-12-19(24)22(16)11-18(23)21-9-3-5-13-4-1-2-6-15(13)21/h7-8,10,13,15H,1-6,9,11-12H2/t13-,15+/m0/s1
InChIKeyVRJLDYUYEZCFST-DZGCQCFKSA-N
MW407.31 g/mol
LogP3.36
Rot. Bonds2

About 4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one

4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one (PubChem CID 51943726) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is 4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one
PubChem CID51943726
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC Name4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(Br)ccc2N1CC(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C19H23BrN2O3/c20-14-7-8-16-17(10-14)25-12-19(24)22(16)11-18(23)21-9-3-5-13-4-1-2-6-15(13)21/h7-8,10,13,15H,1-6,9,11-12H2/t13-,15+/m0/s1
InChIKeyVRJLDYUYEZCFST-DZGCQCFKSA-N
XLogP3.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55898140
1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119137730
7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55917101
cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 38952986
7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119397214
7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55850869
7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 86954449
7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39713606
N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 78872494
2-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110871977
7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39276711
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one (CID 51943726) is 4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one is O=C1COc2cc(Br)ccc2N1CC(=O)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of 4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one?
The InChIKey is VRJLDYUYEZCFST-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c20-14-7-8-16-17(10-14)25-12-19(24)22(16)11-18(23)21-9-3-5-13-4-1-2-6-15(13)21/h7-8,10,13,15H,1-6,9,11-12H2/t13-,15+/m0/s1.
What are the key properties of 4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one?
4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one has a molecular weight of 407.31 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one is sourced from PubChem (CID 51943726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).